Coordination properties of the oxime analogue of glycine to Cu(II)

I. Georgieva, N. Trendafilova, L. Rodríguez-Santiago, M. Sodupe

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Abstract

The coordination of Cu2+ by glyoxilic acid oxime (gao) - the oxime analogue of glycine amino acid - and its deprotonated (gao- and gao2-) species has been studied with different density functional methods. Single-point calculations have also been carried out at the single- and double- (triple) excitation coupled-cluster (CCSD(T)) level of theory. The isomers studied involve coordination of Cu2+ to electron-rich sites (O,N) of neutral, anionic, and dianionic gao species in different conformations. In contrast to Cu2+-glycine, for which the ground-state structure is bidentate with the CO2- terminus of zwitterionic glycine, for Cu2+-gao the most stable isomer shows monodentate binding of Cu2+ with the carbonylic oxygen of the neutral form. The most stable complexes of Cu2+ interacting with deprotonated gao species (gao- and gao2-) also take place through the carboxylic oxygens but in a bidentate manner. The results with different functionals show that, for these open shell (Cu2+-L) systems, the relative stability of complexes with different coordination environments (and so, different spin distribution) can be quite sensitive to the amount of "Hartree-Fock" exchange included in the functional. Among all the functionals tested in this work, the BHandHLYP is the one that better compares to CCSD(T) results. © 2005 American Chemical Society.
Original languageEnglish
Pages (from-to)5668-5676
JournalJournal of Physical Chemistry A
Volume109
Issue number25
DOIs
Publication statusPublished - 30 Jun 2005

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